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Methyl 3-({3-[4-(ethoxycarbonyl)-1-piperidinyl]propanoyl}amino)-5-fluoro-1H-indole-2-carboxylate
CCOC(=O)C1CCN(CC1)CCC(=O)Nc2c3cc(ccc3[nH]c2C(=O)OC)F
InChI=1S/C21H26FN3O5/c1-3-30-20(27)13-6-9-25(10-7-13)11-8-17(26)24-18-15-12-14(22)4-5-16(15)23-19(18)21(28)29-2/h4-5,12-13,23H,3,6-11H2,1-2H3,(H,24,26)
DIQKBANTAJRHMQ-UHFFFAOYSA-N
CSID:3827928, http://www.chemspider.com/Chemical-Structure.3827928.html (accessed 11:58, Jun 10, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.00 (Adapted Stein & Brown method) Melting Pt (deg C): 244.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-012 (Modified Grain method) Subcooled liquid VP: 5E-010 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 29.84 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1003.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.884E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -18.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0911 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8367 (months ) Biowin4 (Primary Survey Model) : 3.6314 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4760 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2710 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.67E-008 Pa (5E-010 mm Hg) Log Koa (Koawin est ): 20.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45 Octanol/air (Koa) model: 5.94E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.4404 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.727 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.093E+004 Log Koc: 4.490 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.172E-002 L/mol-sec Kb Half-Life at pH 8: 192.269 days Kb Half-Life at pH 7: 5.264 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.004 (BCF = 10.1) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.64E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.312E+016 hours (3.047E+015 days) Half-Life from Model Lake : 7.976E+017 hours (3.323E+016 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.09e-010 1.45 1000 Water 19 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 0.0995 1.3e+004 0 Persistence Time: 2.1e+003 hr
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